GENERAL INFO

Title: 000053715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.766172016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 3.2402 0.4589 3.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8410 -95.6144 -81.6921 11.2867 -2.4748 3.5108

JOB |

Energies

Energy Value Units
SCF Done: -706.766142369 Eh
Zero-point correction 0.235758 Eh
Thermal correction to Energy 0.251332 Eh
Thermal correction to Enthalpy 0.252276 Eh
Thermal correction to Gibbs Free Energy 0.190094 Eh
Sum of electronic and zero-point Energies -706.530384 Eh
Sum of electronic and thermal Energies -706.514810 Eh
Sum of electronic and thermal Enthalpies -706.513866 Eh
Sum of electronic and thermal Free Energies -706.576048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1621 -3.1688 0.8230 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5570 -96.6327 -81.2746 11.1889 0.9981 -1.6196

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